154700141
  -OEChem-03012112483D

 41 42  0     1  0  0  0  0  0999 V2000
   -4.2279    0.9292   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -1.4175   -1.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -1.4804    1.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    2.9438    0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.7391    1.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    1.5835   -0.5994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -1.7486   -0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -0.0759   -1.4447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.3227    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.8952    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    0.9558    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    0.2752   -0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7197   -1.2314   -0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0387   -0.6844    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -0.5666    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    0.3251   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.8408    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142   -1.8378   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -1.3332   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    2.6332   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -3.0677    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -0.7605    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    0.4942    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    0.7561   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    1.9814    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    0.5195    3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    2.0266    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739    0.4576    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171   -1.7787    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -1.4102   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922   -2.9146   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -1.6847   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -1.9845   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    2.2994   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.8212   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    3.5638   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323    1.8745   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -2.9762    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -3.6914   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -3.5022    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -2.3738   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  1  0  0  0  0
  2 41  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01696

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZJBOLBRXIQZJSF-VEDVMXKPSA-N/SDF?record_type=3d

> <SMILES>
C[C@@H](O)C(O)CCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7-9,18-19H,4-6H2,1-3H3/t8-,9?/m1/s1

> <INCHI_KEY>
ZJBOLBRXIQZJSF-VEDVMXKPSA-N

> <FORMULA>
C13H20N4O4

> <MOLECULAR_WEIGHT>
296.327

> <EXACT_MASS>
296.14845514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.685263422024068e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
30.849001509765884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(5R)-4,5-dihydroxyhexyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <JCHEM_LOGP>
-0.872185111

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.544858602574527

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.040624436430887

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1617237388703294

> <JCHEM_POLAR_SURFACE_AREA>
98.9

> <JCHEM_REFRACTIVITY>
76.01479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$